DFZ
  Mrv0541 02241213342D          

 25 28  0  0  0  0            999 V2000
    2.6593   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -0.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -1.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    2.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07655

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCNC1=NC=NC2=C1C(=C(N2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)

> <INCHI_KEY>
MPJYGQHMIFDQIN-UHFFFAOYSA-N

> <FORMULA>
C20H18N4O

> <MOLECULAR_WEIGHT>
330.3831

> <EXACT_MASS>
330.148061218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6712126313693606

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6606530857344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.1075449970000006

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.585917662568132

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.27670503814155

> <JCHEM_PKA_STRONGEST_BASIC>
6.31186705120336

> <JCHEM_POLAR_SURFACE_AREA>
73.83

> <JCHEM_REFRACTIVITY>
100.71090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07655

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE

$$$$